2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid

C14H18Br2O3S — CID 79601307

IUPAC2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(O)c2scc(Br)c2Br)CCCCC1
InChIInChI=1S/C14H18Br2O3S/c15-9-8-20-13(12(9)16)10(17)6-14(7-11(18)19)4-2-1-3-5-14/h8,10,17H,1-7H2,(H,18,19)
InChIKeyLFQPNPCJBXUTME-UHFFFAOYSA-N
MW426.17 g/mol
LogP5.12
Rot. Bonds5

About 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid

2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid (PubChem CID 79601307) has the molecular formula C14H18Br2O3S and a molecular weight of 426.17 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
PubChem CID79601307
Molecular FormulaC14H18Br2O3S
Molecular Weight426.17 g/mol
Exact Mass423.93
IUPAC Name2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(O)c2scc(Br)c2Br)CCCCC1
InChIInChI=1S/C14H18Br2O3S/c15-9-8-20-13(12(9)16)10(17)6-14(7-11(18)19)4-2-1-3-5-14/h8,10,17H,1-7H2,(H,18,19)
InChIKeyLFQPNPCJBXUTME-UHFFFAOYSA-N
XLogP5.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.17
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid
CID 102828999
2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
CID 79992425
2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)-2-hydroxyethyl]cyclopentyl]acetic acid
CID 105399247
2-[1-[2-hydroxy-2-(4-iodophenyl)ethyl]cyclopentyl]acetic acid
CID 61069302
2-[1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]cyclohexyl]acetic acid
CID 61270248
2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid
CID 43804803
2-[1-[2-amino-2-(3-methylthiophen-2-yl)ethyl]cyclopentyl]acetic acid
CID 55006968
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid
CID 61070396
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 80530829
2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292811
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetic acid
CID 80532221

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid (CID 79601307) is 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(O)c2scc(Br)c2Br)CCCCC1.
What is the InChIKey of 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid?
The InChIKey is LFQPNPCJBXUTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O3S/c15-9-8-20-13(12(9)16)10(17)6-14(7-11(18)19)4-2-1-3-5-14/h8,10,17H,1-7H2,(H,18,19).
What are the key properties of 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid?
2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid has a molecular weight of 426.17 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 79601307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).